(4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone

C18H18ClN3O6S — CID 26203926

IUPAC(4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C18H18ClN3O6S/c1-28-14-3-5-15(6-4-14)29(26,27)21-10-8-20(9-11-21)18(23)13-2-7-16(19)17(12-13)22(24)25/h2-7,12H,8-11H2,1H3
InChIKeyMLNRRIKDQLKWCE-UHFFFAOYSA-N
MW439.88 g/mol
LogP2.40
Rot. Bonds5

About (4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone

(4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 26203926) has the molecular formula C18H18ClN3O6S and a molecular weight of 439.88 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID26203926
Molecular FormulaC18H18ClN3O6S
Molecular Weight439.88 g/mol
Exact Mass439.06
IUPAC Name(4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C18H18ClN3O6S/c1-28-14-3-5-15(6-4-14)29(26,27)21-10-8-20(9-11-21)18(23)13-2-7-16(19)17(12-13)22(24)25/h2-7,12H,8-11H2,1H3
InChIKeyMLNRRIKDQLKWCE-UHFFFAOYSA-N
XLogP2.40
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone
CID 4813322
(4-chloro-3-nitrophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 4820494
(4-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone;oxalic acid
CID 126477379
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 2671108
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 7809130
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)-3-nitrophenyl]methanone
CID 36723759
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1148025
(3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 1151492
1,3-benzodioxol-5-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 7601287
N-(4-chloro-3-nitrophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide
CID 22200427
(3,5-dichlorophenyl)-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 27785808
(3-iodophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 2671434

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone (CID 26203926) is (4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone is COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of (4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is MLNRRIKDQLKWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O6S/c1-28-14-3-5-15(6-4-14)29(26,27)21-10-8-20(9-11-21)18(23)13-2-7-16(19)17(12-13)22(24)25/h2-7,12H,8-11H2,1H3.
What are the key properties of (4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone?
(4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 439.88 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 26203926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).